8-(4-methoxy-2,5-dimethylphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

ID: ALA483993

Chembl Id: CHEMBL483993

PubChem CID: 42618195

Max Phase: Preclinical

Molecular Formula: C22H31N5O3

Molecular Weight: 413.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCN(CCOC)c1nc(C)nc2c(-c3cc(C)c(OC)cc3C)c(C)nn12

Standard InChI:  InChI=1S/C22H31N5O3/c1-14-13-19(30-7)15(2)12-18(14)20-16(3)25-27-21(20)23-17(4)24-22(27)26(8-10-28-5)9-11-29-6/h12-13H,8-11H2,1-7H3

Standard InChI Key:  RPKIJOOZVCXURK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA483993

   Pyrazolo[1,5-a]-1,3,5-triazine, 12-33

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.52

Molecular Weight (Monoisotopic): 413.2427

AlogP: 3.13

#Rotatable Bonds: 9

Polar Surface Area: 74.01

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.67

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.98

References

1. Gilligan PJ, He L, Clarke T, Tivitmahaisoon P, Lelas S, Li YW, Heman K, Fitzgerald L, Miller K, Zhang G, Marshall A, Krause C, McElroy J, Ward K, Shen H, Wong H, Grossman S, Nemeth G, Zaczek R, Arneric SP, Hartig P, Robertson DW, Trainor G..  (2009)  8-(4-Methoxyphenyl)pyrazolo[1,5-a]-1,3,5-triazines: selective and centrally active corticotropin-releasing factor receptor-1 (CRF1) antagonists.,  52  (9): [PMID:19361210] [10.1021/jm9000242]

Source

Source(1):

• Scientific Literature